Vibrational Frequencies calculated at CCSD=FULL/cc-pVTZ
Mode Number |
Symmetry |
Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P |
Dep U |
1 |
A' |
2727 |
2585 |
3.07 |
|
|
|
2 |
A' |
2316 |
2196 |
5.81 |
|
|
|
3 |
A' |
1003 |
951 |
8.95 |
|
|
|
4 |
A' |
706 |
669 |
0.73 |
|
|
|
5 |
A' |
349 |
331 |
4.07 |
|
|
|
6 |
A" |
414 |
393 |
1.55 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 3757.5 cm
-1
Scaled (by 0.9481) Zero Point Vibrational Energy (zpe) 3562.5 cm
-1
See section
III.C.1 List or set vibrational scaling factors
to change the scale factors used here.
See section
III.C.2
Calculate a vibrational scaling factor for a given set of molecules
to determine the least squares best scaling factor.